3,6-bis(furan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 263730
• Molecular Formular: C15H8N2O5
• Molecular Mass: 296.23442
• Monoisotopic Mass: 296.04332137
• SMILES: c12c(nc(cc2C(=O)O)c2occc2)onc1c1occc1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(no2)c1ccco1)c1ccco1
• InChI: InChI=1S/C15H8N2O5/c18-15(19)8-7-9(10-3-1-5-20-10)16-14-12(8)13(17-22-14)11-4-2-6-21-11/h1-7H,(H,18,19)
• InChIKey: YIKMHKUKEYIXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-bis(furan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3,6-bis(furan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 3,6-bis(furan-2-yl)pyrido[3,2-d][1,2]oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09740508
• PubChem SID: 164319640
• PubChem CID: 16793690

CALCULATED PROPERTIES

• Acid pKa: 3.45222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31312644
• LogD (pH = 7.4): -1.0384263
• Log P: 2.3506863
• Molar Refractivity: 73.1898 cm^3
• Polarizability: 30.284815 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 3.784

Product Information

• Purity: 95%